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CAS 94110-86-8 ethyl 8-nitro-4-oxo-3,4-dihydroquinoline-3-carboxylate molecular structure lightbox
CAS RN: 94110-86-8

ethyl 8-nitro-4-oxo-3,4-dihydroquinoline-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS94110-86-8
  • Purity/Analytical Methods: >99.0%
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94110-86-8 / ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 94110-86-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94110-86-8
Multi CAS
Yes
Molecular Formula
C12H10N2O5
Molecular Weight
262.220000
Exact Mass
262.058971
InChI
InChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6,8H,2H2,1H3
InChIKey
BBZKFRDLBJHFMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.18
TPSA
102.3

LogP / Solubility

WLOGP
1.61
MLOGP
1.43
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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